1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 194649
• Molecular Formular: C27H25N3O6
• Molecular Mass: 487.5039
• Monoisotopic Mass: 487.17433554
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)COc1cc(c([N+](=O)[O-])cc1)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1COc1ccc(c(c1)C)[N+](=O)[O-])C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C27H25N3O6/c1-15-11-18(8-9-23(15)30(33)34)36-14-17-12-16(7-10-24(17)35-2)25-26-20(13-22(29-25)27(31)32)19-5-3-4-6-21(19)28-26/h3-12,22,25,28-29H,13-14H2,1-2H3,(H,31,32)
• InChIKey: FDZGIBMCXYYELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-[4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164250559
• PubChem CID: 3831273

CALCULATED PROPERTIES

• Acid pKa: 1.3990988
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4589045
• LogD (pH = 7.4): 2.4099617
• Log P: 2.4593
• Molar Refractivity: 133.5972 cm^3
• Polarizability: 52.03519 Å^3
• Polar Surface Area: 129.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds